element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 17:35:53 -210.055926 0.370482 BFGS: 1 17:35:53 -210.092365 0.195065 BFGS: 2 17:35:53 -210.112780 0.141915 BFGS: 3 17:35:53 -210.117182 0.136555 BFGS: 4 17:35:53 -210.119762 0.131447 BFGS: 5 17:35:54 -210.121441 0.127106 BFGS: 6 17:35:54 -210.124955 0.116273 BFGS: 7 17:35:54 -210.130906 0.120996 BFGS: 8 17:35:54 -210.140584 0.147927 BFGS: 9 17:35:54 -210.149387 0.114912 BFGS: 10 17:35:54 -210.153912 0.036914 BFGS: 11 17:35:54 -210.154421 0.006158 BFGS: 12 17:35:54 -210.154457 0.000910 BFGS: 13 17:35:54 -210.154458 0.000183 BFGS: 14 17:35:54 -210.154458 0.000037 BFGS: 15 17:35:55 -210.154458 0.000002 BFGS: 16 17:35:55 -210.154458 0.000000 BFGS: 17 17:35:55 -210.154458 0.000000 Minimization converged after 17 steps. Maximum force component: 7.225109353396304e-09 eV/Angstrom Maximum stress component: 1.1364248300366074e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 9.45424590e-36 5.00000000e-01] [7.50000000e-01 1.41813688e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 4.72712295e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.38576920e-39 5.00000000e-01 7.50000000e-01] [6.83763009e-01 6.83763009e-01 6.83763009e-01] [3.16236991e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 3.16236991e-01] [1.83763009e-01 1.83763009e-01 8.16236991e-01] [8.16236991e-01 8.16236991e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 1.83763009e-01] [3.16236991e-01 3.16236991e-01 3.16236991e-01] [6.83763009e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 6.83763009e-01] [8.16236991e-01 8.16236991e-01 1.83763009e-01] [1.83763009e-01 1.83763009e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 8.16236991e-01] [1.37711312e-36 3.06722320e-01 1.17771272e-01] [0.00000000e+00 6.93277680e-01 1.17771272e-01] [0.00000000e+00 3.06722320e-01 8.82228728e-01] [0.00000000e+00 6.93277680e-01 8.82228728e-01] [1.17771272e-01 0.00000000e+00 3.06722320e-01] [1.17771272e-01 9.45424590e-36 6.93277680e-01] [8.82228728e-01 0.00000000e+00 3.06722320e-01] [8.82228728e-01 1.89084918e-35 6.93277680e-01] [3.06722320e-01 1.17771272e-01 0.00000000e+00] [6.93277680e-01 1.17771272e-01 0.00000000e+00] [3.06722320e-01 8.82228728e-01 0.00000000e+00] [6.93277680e-01 8.82228728e-01 0.00000000e+00] [8.06722320e-01 5.00000000e-01 3.82228728e-01] [1.93277680e-01 5.00000000e-01 3.82228728e-01] [8.06722320e-01 5.00000000e-01 6.17771272e-01] [1.93277680e-01 5.00000000e-01 6.17771272e-01] [5.00000000e-01 6.17771272e-01 1.93277680e-01] [5.00000000e-01 6.17771272e-01 8.06722320e-01] [5.00000000e-01 3.82228728e-01 1.93277680e-01] [5.00000000e-01 3.82228728e-01 8.06722320e-01] [6.17771272e-01 8.06722320e-01 5.00000000e-01] [6.17771272e-01 1.93277680e-01 5.00000000e-01] [3.82228728e-01 8.06722320e-01 5.00000000e-01] [3.82228728e-01 1.93277680e-01 5.00000000e-01]] cellpar = Cell([[10.185529151518393, -3.623989665150691e-32, 9.391889331221913e-33], [-7.247313841307586e-32, 10.185529151518393, -5.180650520528761e-19], [5.611434630131948e-32, -5.180650520529621e-19, 10.185529151518393]]) forces = [[-1.67395120e-31 8.51419304e-51 -1.67395120e-31] [-6.69580479e-31 2.38235314e-63 -6.17407860e-64] [-1.67395120e-31 6.69580479e-31 -3.40567722e-50] [-5.95533600e-63 8.36975599e-31 -4.25709652e-50] [ 2.11328416e-63 -1.67395120e-31 1.67395120e-31] [ 3.68886783e-63 -3.40567722e-50 6.69580479e-31] [-4.60598701e-09 -4.60598701e-09 -4.60598701e-09] [ 4.60598701e-09 4.60598701e-09 -4.60598701e-09] [ 4.60598701e-09 -4.60598701e-09 4.60598701e-09] [-4.60598701e-09 4.60598701e-09 4.60598701e-09] [-4.60598701e-09 -4.60598701e-09 4.60598701e-09] [ 4.60598701e-09 4.60598701e-09 4.60598701e-09] [-4.60598701e-09 4.60598701e-09 -4.60598701e-09] [ 4.60598701e-09 -4.60598701e-09 -4.60598701e-09] [ 4.60598701e-09 4.60598701e-09 4.60598701e-09] [-4.60598701e-09 -4.60598701e-09 4.60598701e-09] [-4.60598701e-09 4.60598701e-09 -4.60598701e-09] [ 4.60598701e-09 -4.60598701e-09 -4.60598701e-09] [ 4.60598701e-09 4.60598701e-09 -4.60598701e-09] [-4.60598701e-09 -4.60598701e-09 -4.60598701e-09] [ 4.60598701e-09 -4.60598701e-09 4.60598701e-09] [-4.60598701e-09 4.60598701e-09 4.60598701e-09] [ 4.17114786e-41 -2.67977811e-10 7.22510935e-09] [ 3.78979913e-41 2.67977811e-10 7.22510935e-09] [-3.78979913e-41 -2.67977811e-10 -7.22510935e-09] [-4.17114786e-41 2.67977811e-10 -7.22510935e-09] [ 7.22510935e-09 1.36091911e-29 -2.67977811e-10] [ 7.22510935e-09 -1.36301155e-29 2.67977811e-10] [-7.22510935e-09 1.36301155e-29 -2.67977811e-10] [-7.22510935e-09 -1.36091911e-29 2.67977811e-10] [-2.67977811e-10 7.22510935e-09 -3.67510585e-28] [ 2.67977811e-10 7.22510935e-09 -3.67489661e-28] [-2.67977811e-10 -7.22510935e-09 3.67489661e-28] [ 2.67977811e-10 -7.22510935e-09 3.67510585e-28] [-2.67977811e-10 3.67405963e-28 -7.22510935e-09] [ 2.67977811e-10 3.67489661e-28 -7.22510935e-09] [-2.67977811e-10 -3.67489661e-28 7.22510935e-09] [ 2.67977811e-10 -3.67489661e-28 7.22510935e-09] [-4.99325016e-41 7.22510935e-09 2.67977811e-10] [-5.28852004e-41 7.22510935e-09 -2.67977811e-10] [ 5.28852004e-41 -7.22510935e-09 2.67977811e-10] [-8.36975598e-32 -7.22510935e-09 -2.67977811e-10] [ 7.22510935e-09 -2.67977811e-10 1.36301155e-29] [ 7.22510935e-09 2.67977811e-10 -1.36301155e-29] [-7.22510935e-09 -2.67977811e-10 1.35464179e-29] [-7.22510935e-09 2.67977811e-10 -1.36301155e-29]] stress = [ 1.13642483e-11 1.13642483e-11 1.13642483e-11 -7.00692778e-28 -1.58413432e-34 9.02460509e-51] energy per atom = -4.568575168732875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0